6BZ9

Crystal structure of human caspase-1 in complex with Ac-FLTD-CMK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	63.830, 63.830, 160.551
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.657 - 1.796
R-factor	0.18
Rwork	0.178
R-free	0.21040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2QBH
RMSD bond length	0.006
RMSD bond angle	0.741
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.660	1.840
High resolution limit [Å]	1.796	1.800
Rpim	0.013	0.375
Number of reflections	31896
<I/σ(I)>	31.8	2
Completeness [%]	99.8	97.2
Redundancy	21.8	21.5
CC(1/2)	1.000	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M sodium formate, 20% w/v PEG3350